Insulating ferromagnetic state and orbital-selective Mott phases in an iron chain syste

ORAL

Abstract

Studies of orbital-selective and magnetic physics in transition metal compounds continue to attract the attention of the condensed matter community. Here, we report a systematic investigation of the quasi-one-dimensional iron chain Ce2O2FeSe2 based on a multiorbital Hubbard model using many-body computer simulations. We focus on the competition between ferromagnetic and antiferromagnetic tendencies and on the complex interplay of hopping amplitudes, Coulomb interactions, Hund’s coupling, crystal-field splitting, and doping effects. Firstly, our calculations and analysis showed that large entanglements between doubly occupied and half-filled orbitals play a key role in stabilizing the insulating ferromagnetic phase [1]. Secondly, with the effect of doping, a variety of exotic electronic and magnetic states, such as orbital-selective Mott phases and magnetic “block” phases, were predicted due to the competition of the many tendencies [2]. Our theoretical phase diagram will hopefully encourage a more detailed experimental study of 1D iron chalcogenide compounds, or related systems.



[1] L.-F. Lin, et al., Phys. Rev. Lett. 127, 077204 (2021).

[2] L.-F. Lin, et al., Phys. Rev. B 105, 075119 (2022).

*The work of L.-F. L., Y. Z., A. M., and E. D. was supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. G. A. was partially supported by the Scientific Discovery through Advanced Computing (SciDAC) program funded by U.S. DOE, Office of Science, Advanced Scientific Computing Research and BES, Division of Materials Sciences and Engineering. J.H. acknowledges grant support by the Polish National Agency for Academic Exchange under Contract No. PPN/PPO/2018/1/00035 and by the National Science Centre, Poland, via Project No. 2019/35/B/ST3/01207.

–

Publication: [1] L.-F. Lin, et al., Phys. Rev. Lett. 127, 077204 (2021).
[2] L.-F. Lin, et al., Phys. Rev. B 105, 075119 (2022).

Presenters

  • Ling-Fang Lin

    • University of Tennessee

Authors

  • Ling-Fang Lin

    • University of Tennessee

  • Yang Zhang

    • University of Tennessee

  • Gonzalo Alvarez

    • Oak Ridge National Lab

  • Jacek Herbrych

    • Wroclaw University of Science and Technology

  • Adriana Moreo

    • University of Tennessee

  • Elbio R Dagotto

    • University of Tennessee and Oak Ridge National Laboratory
    • University of Tennessee